ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

57294237

Analogs

4064075

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclododecylideneamino)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide N-(cyclododecylideneamino)-4-[[4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.39	14.08	-14.07	1	6	0	57	504.719	6	↓ MOL2 SDF SMILES Flexibase

60017215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-(9,10-dioxo-2-anthryl)acetamide 2-[(5R)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.34	13.29	-55.05	1	8	-1	119	557.696	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.34	13.37	-22.97	2	8	0	117	558.704	5	↓ MOL2 SDF SMILES Flexibase

60017218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-(9,10-dioxo-2-anthryl)acetamide 2-[(5S)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.34	13.29	-54.57	1	8	-1	119	557.696	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.34	13.37	-23.84	2	8	0	117	558.704	5	↓ MOL2 SDF SMILES Flexibase

60017262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]ace 2-[(5R)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.42	11.85	-47.22	1	8	-1	107	540.735	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	11.93	-19.01	2	8	0	105	541.743	7	↓ MOL2 SDF SMILES Flexibase

60017265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]ace 2-[(5S)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.42	11.85	-47.57	1	8	-1	107	540.735	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	11.93	-19.31	2	8	0	105	541.743	7	↓ MOL2 SDF SMILES Flexibase

60017269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophenyl)thiazol-2-yl]aceta 2-[(5R)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.32	13.27	-47.49	1	10	-1	144	555.706	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.32	13.35	-20.95	2	10	0	142	556.714	7	↓ MOL2 SDF SMILES Flexibase

60017271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophenyl)thiazol-2-yl]aceta 2-[(5S)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.32	13.27	-47.87	1	10	-1	144	555.706	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.32	13.35	-21.17	2	10	0	142	556.714	7	↓ MOL2 SDF SMILES Flexibase

60017274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5R)-2-(N'-cyclododecylidenehydraz N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.73	13.65	-51.46	1	7	-1	98	544.811	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.73	13.73	-19.81	2	7	0	96	545.819	6	↓ MOL2 SDF SMILES Flexibase

60017276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5R)-2-(N'-cyclododecylidenehydraz N-[(6S)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.73	13.65	-51.59	1	7	-1	98	544.811	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.73	13.73	-19.82	2	7	0	96	545.819	6	↓ MOL2 SDF SMILES Flexibase

60017278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5S)-2-(N'-cyclododecylidenehydraz N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.73	13.65	-52.06	1	7	-1	98	544.811	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.73	13.73	-20.27	2	7	0	96	545.819	6	↓ MOL2 SDF SMILES Flexibase

60017279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5S)-2-(N'-cyclododecylidenehydraz N-[(6S)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.73	13.65	-52.01	1	7	-1	98	544.811	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.73	13.73	-20.21	2	7	0	96	545.819	6	↓ MOL2 SDF SMILES Flexibase

60017284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-(4,5,6,7,8,9,10,11,12,13-decahydrocy 2-[(5S)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.67	15.2	-51.89	1	7	-1	98	572.865	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.67	15.28	-19.98	2	7	0	96	573.873	5	↓ MOL2 SDF SMILES Flexibase

60017288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-(N'-cyclododecylidenehydrazino)-4-oxo-thiazol-5-yl]-N-(4,5,6,7,8,9,10,11,12,13-decahydrocy 2-[(5R)-2-(N'-cyclododecylideneh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.67	15.2	-51.51	1	7	-1	98	572.865	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.67	15.28	-19.42	2	7	0	96	573.873	5	↓ MOL2 SDF SMILES Flexibase

60017332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-[(E)-phenyla 2-[(5S)-2-[(N'E)-N'-[(2R)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.07	13.33	-49.84	1	8	-1	110	545.733	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.07	13.41	-19.98	2	8	0	108	546.741	7	↓ MOL2 SDF SMILES Flexibase

60017335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-[(E)-phenyla 2-[(5S)-2-[(N'E)-N'-[(2S)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.07	13.26	-49.86	1	8	-1	110	545.733	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.07	13.22	-20.07	2	8	0	108	546.741	7	↓ MOL2 SDF SMILES Flexibase

60017339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-[(E)-phenyla 2-[(5R)-2-[(N'E)-N'-[(2R)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.07	13.34	-49.37	1	8	-1	110	545.733	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.07	13.42	-19.5	2	8	0	108	546.741	7	↓ MOL2 SDF SMILES Flexibase

60017340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-[(E)-phenyla 2-[(5R)-2-[(N'E)-N'-[(2S)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.07	13.26	-49.48	1	8	-1	110	545.733	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.07	13.23	-19.75	2	8	0	108	546.741	7	↓ MOL2 SDF SMILES Flexibase

60017364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(9,10-dioxo-2-anthryl)-2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazo N-(9,10-dioxo-2-anthryl)-2-[(5S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.59	13.83	-55.49	1	8	-1	119	571.723	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.59	13.91	-23.23	2	8	0	117	572.731	5	↓ MOL2 SDF SMILES Flexibase

60017365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(9,10-dioxo-2-anthryl)-2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazo N-(9,10-dioxo-2-anthryl)-2-[(5S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.59	13.75	-55.44	1	8	-1	119	571.723	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.59	13.72	-23.03	2	8	0	117	572.731	5	↓ MOL2 SDF SMILES Flexibase

60017366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(9,10-dioxo-2-anthryl)-2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazo N-(9,10-dioxo-2-anthryl)-2-[(5R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.59	13.83	-54.11	1	8	-1	119	571.723	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.59	13.91	-23.2	2	8	0	117	572.731	5	↓ MOL2 SDF SMILES Flexibase

60017367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(9,10-dioxo-2-anthryl)-2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazo N-(9,10-dioxo-2-anthryl)-2-[(5R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.59	13.75	-54.13	1	8	-1	119	571.723	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.59	13.71	-23.24	2	8	0	117	572.731	5	↓ MOL2 SDF SMILES Flexibase

60017413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4 N-[4-(4-methoxyphenyl)thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.66	12.39	-47.62	1	8	-1	107	554.762	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.66	12.47	-19.1	2	8	0	105	555.77	7	↓ MOL2 SDF SMILES Flexibase

60017416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4 N-[4-(4-methoxyphenyl)thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.66	12.31	-47.66	1	8	-1	107	554.762	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.66	12.3	-19.09	2	8	0	105	555.77	7	↓ MOL2 SDF SMILES Flexibase

60017419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4 N-[4-(4-methoxyphenyl)thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.66	12.39	-47.25	1	8	-1	107	554.762	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.66	12.47	-18.77	2	8	0	105	555.77	7	↓ MOL2 SDF SMILES Flexibase

60017422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4 N-[4-(4-methoxyphenyl)thiazol-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.66	12.31	-47.4	1	8	-1	107	554.762	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.66	12.29	-18.91	2	8	0	105	555.77	7	↓ MOL2 SDF SMILES Flexibase

60017429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophen 2-[(5S)-2-[(N'E)-N'-[(2R)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	13.81	-47.86	1	10	-1	144	569.733	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.57	13.89	-20.93	2	10	0	142	570.741	7	↓ MOL2 SDF SMILES Flexibase

60017433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophen 2-[(5S)-2-[(N'E)-N'-[(2S)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	13.72	-47.97	1	10	-1	144	569.733	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.57	13.71	-21.05	2	10	0	142	570.741	7	↓ MOL2 SDF SMILES Flexibase

60017435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophen 2-[(5R)-2-[(N'E)-N'-[(2R)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	13.8	-47.54	1	10	-1	144	569.733	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.57	13.88	-20.68	2	10	0	142	570.741	7	↓ MOL2 SDF SMILES Flexibase

60017437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcyclododecylidene]hydrazino]-4-oxo-thiazol-5-yl]-N-[4-(4-nitrophen 2-[(5R)-2-[(N'E)-N'-[(2S)-2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.57	13.72	-47.64	1	10	-1	144	569.733	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.57	13.71	-20.77	2	10	0	142	570.741	7	↓ MOL2 SDF SMILES Flexibase

60017441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcyc N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.97	14.19	-52.12	1	7	-1	98	558.838	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.97	14.27	-20.05	2	7	0	96	559.846	6	↓ MOL2 SDF SMILES Flexibase

60017444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcyc N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.97	14.11	-52.11	1	7	-1	98	558.838	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.97	14.09	-20.13	2	7	0	96	559.846	6	↓ MOL2 SDF SMILES Flexibase

60017446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcyc N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.97	14.18	-51.59	1	7	-1	98	558.838	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.97	14.26	-19.65	2	7	0	96	559.846	6	↓ MOL2 SDF SMILES Flexibase

60017449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcyc N-[(6R)-6-tert-butyl-4,5,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.97	14.1	-51.62	1	7	-1	98	558.838	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.97	14.09	-19.71	2	7	0	96	559.846	6	↓ MOL2 SDF SMILES Flexibase

60017455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiazol-2-yl)-2-[(5S)-2-[(N'E)-N'-[(2R)-2-methylcy N-(4,5,6,7,8,9,10,11,12,13-decah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.79	15.74	-52.06	1	7	-1	98	586.892	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.79	15.82	-19.65	2	7	0	96	587.9	5	↓ MOL2 SDF SMILES Flexibase

60017458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiazol-2-yl)-2-[(5S)-2-[(N'E)-N'-[(2S)-2-methylcy N-(4,5,6,7,8,9,10,11,12,13-decah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.79	15.66	-52.1	1	7	-1	98	586.892	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.79	15.65	-19.68	2	7	0	96	587.9	5	↓ MOL2 SDF SMILES Flexibase

60017460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiazol-2-yl)-2-[(5R)-2-[(N'E)-N'-[(2R)-2-methylcy N-(4,5,6,7,8,9,10,11,12,13-decah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.79	15.74	-51.78	1	7	-1	98	586.892	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.79	15.82	-19.22	2	7	0	96	587.9	5	↓ MOL2 SDF SMILES Flexibase

60017462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiazol-2-yl)-2-[(5R)-2-[(N'E)-N'-[(2S)-2-methylcy N-(4,5,6,7,8,9,10,11,12,13-decah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.79	15.66	-51.84	1	7	-1	98	586.892	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.79	15.64	-19.28	2	7	0	96	587.9	5	↓ MOL2 SDF SMILES Flexibase

13684404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclododecylideneamino)-N'-isopropyl-1-sulfanyl-formamidine N-(cyclododecylideneamino)-N'-is…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.86	10.53	-13.05	2	3	0	38	297.512	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.82	10.57	-9.44	2	3	0	36	297.512	4	↓ MOL2 SDF SMILES Flexibase

69054732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclododecylideneamino)oxyacetic 2-(cyclododecylideneamino)oxyacetic

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.62	-50.98	0	4	-1	62	254.35	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 69451
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 69451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69451&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "69451"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations